N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide

C22H30N4O3S — CID 95859471

IUPACN-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O3S/c1-16-21(17(2)26(24-16)20-10-13-30(28,29)15-20)22(27)23-19-8-11-25(12-9-19)14-18-6-4-3-5-7-18/h3-7,19-20H,8-15H2,1-2H3,(H,23,27)/t20-/m0/s1
InChIKeyKDORLGPCOOENIO-FQEVSTJZSA-N
MW430.57 g/mol
LogP2.25
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide

N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 95859471) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID95859471
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O3S/c1-16-21(17(2)26(24-16)20-10-13-30(28,29)15-20)22(27)23-19-8-11-25(12-9-19)14-18-6-4-3-5-7-18/h3-7,19-20H,8-15H2,1-2H3,(H,23,27)/t20-/m0/s1
InChIKeyKDORLGPCOOENIO-FQEVSTJZSA-N
XLogP2.25
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860171
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 90508231
1-benzyl-5-chloro-N-(1-ethylpiperidin-4-yl)-3-methylpyrazole-4-carboxamide
CID 30768138
N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915182
1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide
CID 95859275
N-(1-benzylpiperidin-4-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692501
N-(1-benzylpiperidin-4-yl)-6-methylpyridine-2-carboxamide
CID 31926879
1-benzyl-3,5-dimethyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 33024736
N-(1-benzylpiperidin-4-yl)-5-fluoro-1,2-dimethylindole-3-carboxamide
CID 13490823
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea
CID 97186468
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide (CID 95859471) is N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is KDORLGPCOOENIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-16-21(17(2)26(24-16)20-10-13-30(28,29)15-20)22(27)23-19-8-11-25(12-9-19)14-18-6-4-3-5-7-18/h3-7,19-20H,8-15H2,1-2H3,(H,23,27)/t20-/m0/s1.
What are the key properties of N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 95859471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).